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    • Search Results | ZINC Is Not Commercial - A database of commercially-available compounds
    UCSF
    ZINC Item Suppliers, Protomers, & Similar Substances

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: 2-methoxy-1,4-naphthoquinone 2-methoxy-1,4-naphthoquinone

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    I23O1-1-E Indoleamine 2,3-dioxygenase 1 (cluster #1 Of 5), Eukaryotic Eukaryotes 720 0.61 Binding ≤ 10μM

    Physical Representations

    Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
    Ref Reference (pH 7) 1.65 5.16 -7.87 0 3 0 43 188.182 1 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: 2-chlorobenzyl imidothiocarbamate hydrochloride 2-chlorobenzyl imidothiocarbamat…

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    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    I23O1-2-E Indoleamine 2,3-dioxygenase 1 (cluster #2 Of 5), Eukaryotic Eukaryotes 4800 0.62 Binding ≤ 10μM

    Physical Representations

    Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
    Ref Reference (pH 7) 2.14 3.95 -31.3 4 2 1 52 201.702 3 ↓
    Hi High (pH 8-9.5) 2.14 4.07 -5.05 3 2 0 50 200.694 3 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: DNC011132 DNC011132

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    I23O1-2-E Indoleamine 2,3-dioxygenase 1 (cluster #2 Of 5), Eukaryotic Eukaryotes 4600 0.62 Binding ≤ 10μM

    Physical Representations

    Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
    Ref Reference (pH 7) 2.16 4.12 -36.34 4 2 1 52 201.702 3 ↓
    Hi High (pH 8-9.5) 2.16 4.14 -5.67 3 2 0 50 200.694 3 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%


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    Popular Name:

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    I23O1-2-E Indoleamine 2,3-dioxygenase 1 (cluster #2 Of 5), Eukaryotic Eukaryotes 600 0.73 Binding ≤ 10μM

    Physical Representations

    Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
    Ref Reference (pH 7) 2.19 4.13 -37.3 4 2 1 52 201.702 3 ↓
    Hi High (pH 8-9.5) 2.19 4.15 -5.46 3 2 0 50 200.694 3 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: 4-FLUOROBENZYL CARBAMIMIDOTHIOATE HCL 4-FLUOROBENZYL CARBAMIMIDOTHIOAT…

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    I23O1-2-E Indoleamine 2,3-dioxygenase 1 (cluster #2 Of 5), Eukaryotic Eukaryotes 2000 0.66 Binding ≤ 10μM

    Physical Representations

    Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
    Ref Reference (pH 7) 1.67 3.68 -38.26 4 2 1 52 185.247 3 ↓
    Hi High (pH 8-9.5) 1.67 3.7 -5.95 3 2 0 50 184.239 3 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: 2-(4-Bromo-benzyl)-isothiourea; hydrochloride 2-(4-Bromo-benzyl)-isothiourea; …

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    I23O1-2-E Indoleamine 2,3-dioxygenase 1 (cluster #2 Of 5), Eukaryotic Eukaryotes 800 0.71 Binding ≤ 10μM

    Physical Representations

    Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
    Ref Reference (pH 7) 2.32 4.23 -37.45 4 2 1 52 246.153 3 ↓
    Hi High (pH 8-9.5) 2.32 4.25 -5.39 3 2 0 50 245.145 3 ↓

    Analogs

    4322084
    4322084

    Draw Identity 99% 90% 80% 70%

    Popular Name: DNC011136 DNC011136

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    I23O1-2-E Indoleamine 2,3-dioxygenase 1 (cluster #2 Of 5), Eukaryotic Eukaryotes 6800 0.60 Binding ≤ 10μM

    Physical Representations

    Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
    Ref Reference (pH 7) 1.96 4.28 -34.17 4 2 1 52 181.284 3 ↓
    Hi High (pH 8-9.5) 1.96 4.3 -5.38 3 2 0 50 180.276 3 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: S-4-Trifluoromethylbenzyl isothiourea hydrochloride S-4-Trifluoromethylbenzyl isothi…

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    I23O1-2-E Indoleamine 2,3-dioxygenase 1 (cluster #2 Of 5), Eukaryotic Eukaryotes 2600 0.52 Binding ≤ 10μM

    Physical Representations

    Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
    Ref Reference (pH 7) 2.40 4.61 -39.46 4 2 1 52 235.254 4 ↓
    Hi High (pH 8-9.5) 2.40 4.63 -6.15 3 2 0 50 234.246 4 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: 4-methoxybenzyl imidothiocarbamate 4-methoxybenzyl imidothiocarbamate

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    I23O1-2-E Indoleamine 2,3-dioxygenase 1 (cluster #2 Of 5), Eukaryotic Eukaryotes 10000 0.54 Binding ≤ 10μM

    Physical Representations

    Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
    Ref Reference (pH 7) 1.57 2.93 -36.85 4 3 1 61 197.283 4 ↓
    Hi High (pH 8-9.5) 1.57 2.95 -6.66 3 3 0 59 196.275 4 ↓

    Analogs

    96836
    96836

    Draw Identity 99% 90% 80% 70%

    Popular Name: DNC011139 DNC011139

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    I23O1-2-E Indoleamine 2,3-dioxygenase 1 (cluster #2 Of 5), Eukaryotic Eukaryotes 2600 0.60 Binding ≤ 10μM

    Physical Representations

    Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
    Ref Reference (pH 7) 1.26 4 -42.79 4 3 1 75 192.267 3 ↓
    Hi High (pH 8-9.5) 1.26 4.02 -8.47 3 3 0 74 191.259 3 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%


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    Popular Name:

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    I23O1-2-E Indoleamine 2,3-dioxygenase 1 (cluster #2 Of 5), Eukaryotic Eukaryotes 2200 0.57 Binding ≤ 10μM

    Physical Representations

    Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
    Ref Reference (pH 7) 1.47 4.28 -47.01 4 5 1 97 212.254 4 ↓
    Hi High (pH 8-9.5) 1.47 4.3 -9.63 3 5 0 96 211.246 4 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: 2-(3,4-Dichloro-benzyl)-isothiourea hydrochloride 2-(3,4-Dichloro-benzyl)-isothiou…

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    I23O1-2-E Indoleamine 2,3-dioxygenase 1 (cluster #2 Of 5), Eukaryotic Eukaryotes 7300 0.55 Binding ≤ 10μM

    Physical Representations

    Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
    Ref Reference (pH 7) 2.79 4.58 -39.66 4 2 1 52 236.147 3 ↓
    Hi High (pH 8-9.5) 2.79 4.6 -6.13 3 2 0 50 235.139 3 ↓

    Analogs

    6092665
    6092665

    Draw Identity 99% 90% 80% 70%

    Popular Name: 4-Chlorobenzyl mercaptan 4-Chlorobenzyl mercaptan

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    I23O1-2-E Indoleamine 2,3-dioxygenase 1 (cluster #2 Of 5), Eukaryotic Eukaryotes 3200 0.85 Binding ≤ 10μM

    Physical Representations

    Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
    Ref Reference (pH 7) 2.91 0.36 -2.59 0 0 0 0 158.653 1 ↓
    Hi High (pH 8-9.5) 2.91 -0.6 -39.99 0 0 -1 0 157.645 1 ↓

    Analogs

    34596613
    34596613

    Draw Identity 99% 90% 80% 70%

    Popular Name: 2-Chlorobenzyl mercaptan 2-Chlorobenzyl mercaptan

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    I23O1-2-E Indoleamine 2,3-dioxygenase 1 (cluster #2 Of 5), Eukaryotic Eukaryotes 1200 0.92 Binding ≤ 10μM

    Physical Representations

    Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
    Ref Reference (pH 7) 2.86 0.35 -2.89 0 0 0 0 158.653 1 ↓
    Hi High (pH 8-9.5) 2.86 -0.61 -43.75 0 0 -1 0 157.645 1 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: Benzyl mercaptan Benzyl mercaptan

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    I23O1-2-E Indoleamine 2,3-dioxygenase 1 (cluster #2 Of 5), Eukaryotic Eukaryotes 1700 1.01 Binding ≤ 10μM

    Physical Representations

    Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
    Ref Reference (pH 7) 2.23 0.51 -2.39 0 0 0 0 124.208 1 ↓
    Hi High (pH 8-9.5) 2.23 -0.45 -44.23 0 0 -1 0 123.2 1 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: 4-Fluorobenzyl mercaptan 4-Fluorobenzyl mercaptan

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    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    I23O1-2-E Indoleamine 2,3-dioxygenase 1 (cluster #2 Of 5), Eukaryotic Eukaryotes 1900 0.89 Binding ≤ 10μM

    Physical Representations

    Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
    Ref Reference (pH 7) 2.39 5.4 -3.15 0 0 0 0 142.198 1 ↓
    Hi High (pH 8-9.5) 2.39 5.94 -39.85 0 0 -1 0 141.19 1 ↓

    Analogs

    388282
    388282

    Draw Identity 99% 90% 80% 70%

    Popular Name: 4-Methylbenzyl mercaptan 4-Methylbenzyl mercaptan

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    I23O1-2-E Indoleamine 2,3-dioxygenase 1 (cluster #2 Of 5), Eukaryotic Eukaryotes 6500 0.81 Binding ≤ 10μM

    Physical Representations

    Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
    Ref Reference (pH 7) 2.68 0.83 -2.41 0 0 0 0 138.235 1 ↓
    Hi High (pH 8-9.5) 2.68 -0.13 -44.59 0 0 -1 0 137.227 1 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: 4-Methoxybenzyl mercaptan 4-Methoxybenzyl mercaptan

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    I23O1-2-E Indoleamine 2,3-dioxygenase 1 (cluster #2 Of 5), Eukaryotic Eukaryotes 9400 0.70 Binding ≤ 10μM

    Physical Representations

    Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
    Ref Reference (pH 7) 2.29 0.53 -3.78 0 1 0 9 154.234 2 ↓
    Hi High (pH 8-9.5) 2.29 -0.43 -43.65 0 1 -1 9 153.226 2 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: 2,4-Dichlorobenzyl mercaptan 2,4-Dichlorobenzyl mercaptan

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    I23O1-2-E Indoleamine 2,3-dioxygenase 1 (cluster #2 Of 5), Eukaryotic Eukaryotes 4600 0.75 Binding ≤ 10μM

    Physical Representations

    Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
    Ref Reference (pH 7) 3.51 0.2 -2.51 0 0 0 0 193.098 1 ↓
    Hi High (pH 8-9.5) 3.51 -0.75 -39.12 0 0 -1 0 192.09 1 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: 3,4-Dichlorobenzenemethanethiol 3,4-Dichlorobenzenemethanethiol

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    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    I23O1-2-E Indoleamine 2,3-dioxygenase 1 (cluster #2 Of 5), Eukaryotic Eukaryotes 1100 0.83 Binding ≤ 10μM

    Physical Representations

    Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
    Ref Reference (pH 7) 3.51 0.23 -3.35 0 0 0 0 193.098 1 ↓
    Hi High (pH 8-9.5) 3.51 -0.73 -38.4 0 0 -1 0 192.09 1 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: 4-Phenylimidazole 4-Phenylimidazole

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    I23O1-4-E Indoleamine 2,3-dioxygenase 1 (cluster #4 Of 5), Eukaryotic Eukaryotes 4400 0.68 Binding ≤ 10μM
    CP51-1-B Sterol 14-alpha Demethylase (cluster #1 Of 2), Bacterial Bacteria 1300 0.75 Binding ≤ 10μM

    Physical Representations

    Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
    Ref Reference (pH 7) 1.60 5.68 -6.86 1 2 0 29 144.177 1 ↓
    Mid Mid (pH 6-8) 1.60 6.19 -35.27 2 2 1 30 145.185 1 ↓
    Mid Mid (pH 6-8) 1.60 6.18 -35.21 2 2 1 30 145.185 1 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: naphthalene-1,4-diol naphthalene-1,4-diol

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    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    I23O1-3-E Indoleamine 2,3-dioxygenase 1 (cluster #3 Of 5), Eukaryotic Eukaryotes 10000 0.58 Binding ≤ 10μM

    Physical Representations

    Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
    Ref Reference (pH 7) 2.61 1.16 -6.19 2 2 0 40 160.172 0 ↓
    Ref Reference (pH 7) 1.34 5.17 -7.02 0 2 0 34 160.172 0 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: DNC008338 DNC008338

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    I23O1-1-E Indoleamine 2,3-dioxygenase 1 (cluster #1 Of 5), Eukaryotic Eukaryotes 214 0.52 Binding ≤ 10μM

    Physical Representations

    Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
    Ref Reference (pH 7) 2.80 1.87 -8.77 0 3 0 43 240.258 0 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: 9H-Pyrido[3,4-b]indole 9H-Pyrido[3,4-b]indole

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    GBRA1-6-E GABA Receptor Alpha-1 Subunit (cluster #6 Of 8), Eukaryotic Eukaryotes 1620 0.62 Binding ≤ 10μM
    GBRA2-5-E GABA Receptor Alpha-2 Subunit (cluster #5 Of 8), Eukaryotic Eukaryotes 1620 0.62 Binding ≤ 10μM
    GBRG1-1-E GABA Receptor Gamma-1 Subunit (cluster #1 Of 7), Eukaryotic Eukaryotes 1620 0.62 Binding ≤ 10μM
    I23O1-3-E Indoleamine 2,3-dioxygenase 1 (cluster #3 Of 5), Eukaryotic Eukaryotes 120 0.75 Binding ≤ 10μM
    Z104301-1-O GABA-A Receptor; Anion Channel (cluster #1 Of 8), Other Other 1620 0.62 Binding ≤ 10μM
    Z100497-1-O Bovine Viral Diarrhea Virus (cluster #1 Of 3), Other Other 8800 0.54 Functional ≤ 10μM

    Physical Representations

    Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
    Ref Reference (pH 7) 2.37 5.41 -33.63 2 2 1 30 169.207 0 ↓
    Mid Mid (pH 6-8) 2.37 4.93 -6.31 1 2 0 29 168.199 0 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: 2,3-Dichloro-1,4-naphthoquinone 2,3-Dichloro-1,4-naphthoquinone

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    I23O1-1-E Indoleamine 2,3-dioxygenase 1 (cluster #1 Of 5), Eukaryotic Eukaryotes 280 0.66 Binding ≤ 10μM
    Q4U254-1-V Human Rhinovirus A Protease (cluster #1 Of 3), Viral Viruses 5300 0.53 Binding ≤ 10μM

    Physical Representations

    Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
    Ref Reference (pH 7) 2.88 6.03 -5.42 0 2 0 34 227.046 0 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: 4-Chlorothiophenol 4-Chlorothiophenol

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    I23O1-2-E Indoleamine 2,3-dioxygenase 1 (cluster #2 Of 5), Eukaryotic Eukaryotes 1900 1.00 Binding ≤ 10μM

    Physical Representations

    Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
    Ref Reference (pH 7) 2.85 -0.77 -39.14 0 0 -1 0 143.618 0 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: DNC010090 DNC010090

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    I23O1-4-E Indoleamine 2,3-dioxygenase 1 (cluster #4 Of 5), Eukaryotic Eukaryotes 5000 0.67 Binding ≤ 10μM

    Physical Representations

    Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
    Ref Reference (pH 7) 0.17 1.47 -7.16 1 4 0 54 146.153 1 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: CAY10581 CAY10581

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    I23O1-1-E Indoleamine 2,3-dioxygenase 1 (cluster #1 Of 5), Eukaryotic Eukaryotes 6800 0.27 Binding ≤ 10μM

    Physical Representations

    Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
    Ref Reference (pH 7) 2.75 6.52 -10.98 2 5 0 76 363.413 3 ↓
    Mid Mid (pH 6-8) 2.75 7.57 -42.43 3 5 1 80 364.421 3 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: CAY10581 CAY10581

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    Vendors

    Activity (Go SEA)

    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    I23O1-1-E Indoleamine 2,3-dioxygenase 1 (cluster #1 Of 5), Eukaryotic Eukaryotes 6800 0.27 Binding ≤ 10μM

    Physical Representations

    Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
    Ref Reference (pH 7) 2.75 7.74 -12.38 2 5 0 76 363.413 3 ↓
    Mid Mid (pH 6-8) 2.75 8.46 -44.6 3 5 1 80 364.421 3 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: CAY10581 CAY10581

    Find On: PubMed — Wikipedia — Google

    Vendors

    Activity (Go SEA)

    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    I23O1-1-E Indoleamine 2,3-dioxygenase 1 (cluster #1 Of 5), Eukaryotic Eukaryotes 6800 0.27 Binding ≤ 10μM

    Physical Representations

    Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
    Ref Reference (pH 7) 2.75 7.23 -9.3 2 5 0 76 363.413 3 ↓
    Mid Mid (pH 6-8) 2.75 8.5 -45.98 3 5 1 80 364.421 3 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: CAY10581 CAY10581

    Find On: PubMed — Wikipedia — Google

    Vendors

    Activity (Go SEA)

    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    I23O1-1-E Indoleamine 2,3-dioxygenase 1 (cluster #1 Of 5), Eukaryotic Eukaryotes 6800 0.27 Binding ≤ 10μM

    Physical Representations

    Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
    Ref Reference (pH 7) 2.75 7.64 -12.76 2 5 0 76 363.413 3 ↓
    Mid Mid (pH 6-8) 2.75 8.32 -47.27 3 5 1 80 364.421 3 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: Juglone Juglone

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    And 21 More

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    I23O1-1-E Indoleamine 2,3-dioxygenase 1 (cluster #1 Of 5), Eukaryotic Eukaryotes 1000 0.65 Binding ≤ 10μM
    MPIP2-1-E Dual Specificity Phosphatase Cdc25B (cluster #1 Of 2), Eukaryotic Eukaryotes 1980 0.61 Binding ≤ 10μM
    Z80901-1-O HaCaT (Keratinocytes) (cluster #1 Of 2), Other Other 800 0.66 Functional ≤ 10μM
    Z81034-3-O A2780 (Ovarian Carcinoma Cells) (cluster #3 Of 10), Other Other 1400 0.63 Functional ≤ 10μM

    Physical Representations

    Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
    Ref Reference (pH 7) 1.40 3.54 -8.75 1 3 0 54 174.155 0 ↓
    Hi High (pH 8-9.5) 1.40 4.54 -46.63 0 3 -1 57 173.147 0 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: 2,2-dimethyl-3,4-dihydrobenzo[g]chromene-5,10-quinone 2,2-dimethyl-3,4-dihydrobenzo[g]…

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    I23O1-1-E Indoleamine 2,3-dioxygenase 1 (cluster #1 Of 5), Eukaryotic Eukaryotes 4340 0.42 Binding ≤ 10μM
    Z101879-1-O Leptomonas Seymouri (cluster #1 Of 1), Other Other 4100 0.42 Functional ≤ 10μM
    Z80362-1-O P388 (Lymphoma Cells) (cluster #1 Of 8), Other Other 800 0.47 Functional ≤ 10μM
    Z80482-1-O SK-MEL-2 (Melanoma Cells) (cluster #1 Of 4), Other Other 7900 0.40 Functional ≤ 10μM
    Z80901-1-O HaCaT (Keratinocytes) (cluster #1 Of 2), Other Other 10000 0.39 ADME/T ≤ 10μM

    Physical Representations

    Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
    Ref Reference (pH 7) 2.95 1.79 -8.21 0 3 0 43 242.274 0 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: 5-Aminoquinolin-8-ol 5-Aminoquinolin-8-ol

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    And 64 More

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    I23O1-3-E Indoleamine 2,3-dioxygenase 1 (cluster #3 Of 5), Eukaryotic Eukaryotes 1000 0.70 Binding ≤ 10μM
    T23O-1-E Tryptophan 2,3-dioxygenase (cluster #1 Of 1), Eukaryotic Eukaryotes 5000 0.62 Binding ≤ 10μM

    Physical Representations

    Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
    Ref Reference (pH 7) 1.41 0.04 -9.6 3 3 0 59 160.176 0 ↓
    Lo Low (pH 4.5-6) 1.41 0.39 -30.15 4 3 1 60 161.184 0 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: DNC008601 DNC008601

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    I23O1-1-E Indoleamine 2,3-dioxygenase 1 (cluster #1 Of 5), Eukaryotic Eukaryotes 190 0.86 Binding ≤ 10μM

    Physical Representations

    Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
    Ref Reference (pH 7) 0.68 0.12 -9.05 1 3 0 49 147.133 0 ↓

    Analogs

    39102
    39102
    44197468
    44197468
    44197471
    44197471

    Draw Identity 99% 90% 80% 70%

    Popular Name: (S)-2-Amino-3-(1-methyl-1H-indol-3-yl)propanoic acid (S)-2-Amino-3-(1-methyl-1H-indol…

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    And 27 More

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    I23O1-1-E Indoleamine 2,3-dioxygenase 1 (cluster #1 Of 5), Eukaryotic Eukaryotes 7000 0.45 Binding ≤ 10μM

    Physical Representations

    Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
    Ref Reference (pH 7) -1.01 -1.22 -36.38 3 4 0 72 218.256 3 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: 1,2-NAPHTHOQUINONE 1,2-NAPHTHOQUINONE

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    And 24 More

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    ACES-10-E Acetylcholinesterase (cluster #10 Of 12), Eukaryotic Eukaryotes 320 0.76 Binding ≤ 10μM
    CHLE-1-E Butyrylcholinesterase (cluster #1 Of 7), Eukaryotic Eukaryotes 2290 0.66 Binding ≤ 10μM
    EST1-6-E Carboxylesterase (cluster #6 Of 7), Eukaryotic Eukaryotes 930 0.70 Binding ≤ 10μM
    I23O1-1-E Indoleamine 2,3-dioxygenase 1 (cluster #1 Of 5), Eukaryotic Eukaryotes 7100 0.60 Binding ≤ 10μM
    PTN1-1-E Protein-tyrosine Phosphatase 1B (cluster #1 Of 4), Eukaryotic Eukaryotes 1640 0.67 Binding ≤ 10μM
    PTPRC-3-E Leukocyte Common Antigen (cluster #3 Of 3), Eukaryotic Eukaryotes 3000 0.64 Binding ≤ 10μM
    Q4U254-1-V Human Rhinovirus A Protease (cluster #1 Of 3), Viral Viruses 8200 0.59 Binding ≤ 10μM
    Z81338-1-O T-cells (cluster #1 Of 3), Other Other 7000 0.60 Functional ≤ 10μM

    Physical Representations

    Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
    Ref Reference (pH 7) 1.67 6.09 -12.34 0 2 0 34 158.156 0 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: 1,4-Naphthoquinone 1,4-Naphthoquinone

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    And 28 More

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    DUS1-2-E Dual Specificity Protein Phosphatase 1 (cluster #2 Of 2), Eukaryotic Eukaryotes 8450 0.59 Binding ≤ 10μM
    I23O1-1-E Indoleamine 2,3-dioxygenase 1 (cluster #1 Of 5), Eukaryotic Eukaryotes 990 0.70 Binding ≤ 10μM
    MP2K1-3-E Dual Specificity Mitogen-activated Protein Kinase Kinase 1 (cluster #3 Of 4), Eukaryotic Eukaryotes 380 0.75 Binding ≤ 10μM
    MPIP2-1-E Dual Specificity Phosphatase Cdc25B (cluster #1 Of 2), Eukaryotic Eukaryotes 2760 0.65 Binding ≤ 10μM
    Z50597-12-O Rattus Norvegicus (cluster #12 Of 12), Other Other 127 0.80 Functional ≤ 10μM
    Z81034-10-O A2780 (Ovarian Carcinoma Cells) (cluster #10 Of 10), Other Other 2300 0.66 Functional ≤ 10μM

    Physical Representations

    Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
    Ref Reference (pH 7) 1.67 5.04 -6.65 0 2 0 34 158.156 0 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: (4Z)-4-[(m-tolylamino)-nitroso-methylene]-1,2,5-oxadiazol-3-amine (4Z)-4-[(m-tolylamino)-nitroso-m…

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    And 3 More

    Activity (Go SEA)

    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    I23O1-1-E Indoleamine 2,3-dioxygenase 1 (cluster #1 Of 5), Eukaryotic Eukaryotes 550 0.52 Binding ≤ 10μM

    Physical Representations

    Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
    Ref Reference (pH 7) 1.05 1.92 -7.49 4 7 0 110 233.231 3 ↓
    Hi High (pH 8-9.5) 1.05 2.11 -32.63 3 7 -1 112 232.223 3 ↓
    Hi High (pH 8-9.5) 1.93 3.72 -37.78 3 7 -1 107 232.223 3 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: DNC010107 DNC010107

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    Vendors

    Activity (Go SEA)

    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    I23O1-5-E Indoleamine 2,3-dioxygenase 1 (cluster #5 Of 5), Eukaryotic Eukaryotes 7000 0.72 Binding ≤ 10μM

    Physical Representations

    Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
    Ref Reference (pH 7) 2.33 -2.98 -4.01 1 1 0 12 169.274 0 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: DNC010107 DNC010107

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    Vendors

    Activity (Go SEA)

    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    I23O1-5-E Indoleamine 2,3-dioxygenase 1 (cluster #5 Of 5), Eukaryotic Eukaryotes 7000 0.72 Binding ≤ 10μM

    Physical Representations

    Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
    Ref Reference (pH 7) 2.33 -2.97 -4.06 1 1 0 12 169.274 0 ↓

    Analogs

    39268346
    39268346

    Draw Identity 99% 90% 80% 70%

    Popular Name: 4-Phenyl-1,3-thiazole-2-thiol 4-Phenyl-1,3-thiazole-2-thiol

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    And 39 More

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    I23O1-4-E Indoleamine 2,3-dioxygenase 1 (cluster #4 Of 5), Eukaryotic Eukaryotes 4000 0.63 Binding ≤ 10μM

    Physical Representations

    Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
    Ref Reference (pH 7) 3.06 5.95 -42.23 0 1 -1 13 192.288 1 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: 4-Methoxynaphthalen-1-amine hydrochloride 4-Methoxynaphthalen-1-amine hydr…

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    And 23 More

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    I23O1-3-E Indoleamine 2,3-dioxygenase 1 (cluster #3 Of 5), Eukaryotic Eukaryotes 5500 0.57 Binding ≤ 10μM

    Physical Representations

    Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
    Ref Reference (pH 7) 2.59 -0.45 -6 2 2 0 35 173.215 1 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: (4-amino-1,2,5-oxadiazol-3-yl)-(4-chlorophenyl)amino-methanone (4-amino-1,2,5-oxadiazol-3-yl)-(…

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    And 2 More

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    I23O1-5-E Indoleamine 2,3-dioxygenase 1 (cluster #5 Of 5), Eukaryotic Eukaryotes 6000 0.43 Binding ≤ 10μM

    Physical Representations

    Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
    Ref Reference (pH 7) 1.30 1.76 -7.46 4 7 0 110 253.649 3 ↓
    Hi High (pH 8-9.5) 1.30 1.96 -28.78 3 7 -1 112 252.641 3 ↓
    Hi High (pH 8-9.5) 1.30 1.16 -32.25 3 7 -1 112 252.641 3 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: 4-Amino-1-naphthol hydrochloride 4-Amino-1-naphthol hydrochloride

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    And 37 More

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    I23O1-3-E Indoleamine 2,3-dioxygenase 1 (cluster #3 Of 5), Eukaryotic Eukaryotes 6000 0.61 Binding ≤ 10μM

    Physical Representations

    Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
    Ref Reference (pH 7) 2.31 -2.44 -6.1 3 2 0 46 159.188 0 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: (4Z)-4-(anilino-nitroso-methylene)-1,2,5-oxadiazol-3-amine (4Z)-4-(anilino-nitroso-methylen…

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    I23O1-5-E Indoleamine 2,3-dioxygenase 1 (cluster #5 Of 5), Eukaryotic Eukaryotes 490 0.55 Binding ≤ 10μM

    Physical Representations

    Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
    Ref Reference (pH 7) 0.63 1.24 -7.55 4 7 0 110 219.204 3 ↓
    Ref Reference (pH 7) 0.63 1.77 -10.98 4 7 0 110 219.204 3 ↓
    Hi High (pH 8-9.5) 0.63 0.64 -36.04 3 7 -1 112 218.196 3 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: INCB 024360 INCB 024360

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    Activity (Go SEA)

    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    I23O1-5-E Indoleamine 2,3-dioxygenase 1 (cluster #5 Of 5), Eukaryotic Eukaryotes 46 0.57 Binding ≤ 10μM

    Physical Representations

    Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
    Ref Reference (pH 7) 1.40 1.8 -9.56 4 7 0 110 271.639 3 ↓
    Hi High (pH 8-9.5) 1.40 1.21 -31.23 3 7 -1 112 270.631 3 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: DNC009971 DNC009971

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    And 6 More

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    I23O1-1-E Indoleamine 2,3-dioxygenase 1 (cluster #1 Of 5), Eukaryotic Eukaryotes 1100 0.49 Binding ≤ 10μM

    Physical Representations

    Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
    Ref Reference (pH 7) 0.33 1.48 -6.45 4 7 0 110 233.231 4 ↓

    Analogs

    3063275
    3063275

    Draw Identity 99% 90% 80% 70%

    Popular Name: Menadione Menadione

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    And 56 More

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    I23O1-1-E Indoleamine 2,3-dioxygenase 1 (cluster #1 Of 5), Eukaryotic Eukaryotes 1100 0.64 Binding ≤ 10μM
    MPIP2-1-E Dual Specificity Phosphatase Cdc25B (cluster #1 Of 2), Eukaryotic Eukaryotes 3380 0.59 Binding ≤ 10μM
    ADO-2-E Aldehyde Oxidase (cluster #2 Of 3), Eukaryotic Eukaryotes 190 0.72 ADME/T ≤ 10μM
    Z80800-2-O MIA PaCa-2 (Pancreatic Carcinoma Cells) (cluster #2 Of 2), Other Other 6200 0.56 Functional ≤ 10μM
    Z81034-3-O A2780 (Ovarian Carcinoma Cells) (cluster #3 Of 10), Other Other 2600 0.60 Functional ≤ 10μM
    Z81247-2-O HeLa (Cervical Adenocarcinoma Cells) (cluster #2 Of 9), Other Other 3700 0.58 Functional ≤ 10μM

    Physical Representations

    Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
    Ref Reference (pH 7) 2.04 5.73 -6.36 0 2 0 34 172.183 0 ↓

    Parameters Provided:

    annotation.name = I23O1_HUMAN
anotation.type = B10
page.format = summary
page.num = 1
filter.purchasability = purchasable

    Structural Results Found: (before additional filtering)

    SQL Query Was

    SELECT DISTINCT(ci.sub_id_fk) AS sub_id FROM catalog_item AS ci INNER JOIN catalog AS c ON ci.cat_id_fk=c.cat_id INNER JOIN note AS n ON ci.sub_id_fk=n.sub_id_fk INNER JOIN annotation AS a ON n.anno_id_fk=a.anno_id  WHERE c.free = 1 AND a.short_desc LIKE 'I23O1\\_HUMAN' AND c.purchasable IN (1,2,4,5)    LIMIT 50

    Permalink

    //zinc12.docking.org/results/combination?annotation.name=I23O1_HUMAN&filter.purchasability=purchasable

    Embed Link to Results

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